Drug ID:   | NPD4575 |
Drug Name:   | |
Molecular Formula:   | C21H25NO2 |
Canonical SMILES:   | CCCNCC(c1oc2c(c1CCc1ccccc1)cccc2)O |
Standard InCHI:   | InChI=1S/C21H25NO2/c1-2-14-22-15-19(23)21-18(13-12-16-8-4-3-5-9-16)17-10-6-7-11-20(17)24-21/h3-11,19,22-23H,2,12-15H2,1H3 |
Standard InCHIKey:   | XPEXCFSBFPOSQR-UHFFFAOYSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Intermediate Similarity | 0.7764 | NPC62735 |
Intermediate Similarity | 0.7647 | NPC60211 |
Intermediate Similarity | 0.764 | NPC163029 |
Intermediate Similarity | 0.764 | NPC318591 |
Intermediate Similarity | 0.764 | NPC231163 |
Intermediate Similarity | 0.7558 | NPC268008 |
Intermediate Similarity | 0.7543 | NPC469505 |
Intermediate Similarity | 0.7529 | NPC469479 |
Intermediate Similarity | 0.7528 | NPC476459 |
Intermediate Similarity | 0.7513 | NPC157958 |
Intermediate Similarity | 0.75 | NPC84721 |
Intermediate Similarity | 0.7485 | NPC471613 |
Intermediate Similarity | 0.7471 | NPC217602 |
Intermediate Similarity | 0.7471 | NPC296030 |
Intermediate Similarity | 0.7471 | NPC294300 |
Intermediate Similarity | 0.7471 | NPC317900 |
Intermediate Similarity | 0.7471 | NPC39929 |
Intermediate Similarity | 0.7471 | NPC473282 |
Intermediate Similarity | 0.7471 | NPC104380 |
Intermediate Similarity | 0.7471 | NPC476404 |
Intermediate Similarity | 0.7469 | NPC303217 |
Intermediate Similarity | 0.7461 | NPC126211 |
Intermediate Similarity | 0.7458 | NPC472581 |
Intermediate Similarity | 0.7456 | NPC14875 |
Intermediate Similarity | 0.744 | NPC230943 |
Intermediate Similarity | 0.743 | NPC186392 |
Intermediate Similarity | 0.7425 | NPC17760 |
Intermediate Similarity | 0.7412 | NPC135325 |
Intermediate Similarity | 0.7401 | NPC219861 |
Intermediate Similarity | 0.7396 | NPC300267 |
Intermediate Similarity | 0.7396 | NPC51641 |
Intermediate Similarity | 0.7394 | NPC204546 |
Intermediate Similarity | 0.7389 | NPC141739 |
Intermediate Similarity | 0.7389 | NPC136112 |
Intermediate Similarity | 0.7386 | NPC472962 |
Intermediate Similarity | 0.7386 | NPC472961 |
Intermediate Similarity | 0.7384 | NPC472423 |
Intermediate Similarity | 0.7384 | NPC474744 |
Intermediate Similarity | 0.7384 | NPC474772 |
Intermediate Similarity | 0.7381 | NPC302181 |
Intermediate Similarity | 0.7356 | NPC80489 |
Intermediate Similarity | 0.7353 | NPC469540 |
Intermediate Similarity | 0.7353 | NPC12148 |
Intermediate Similarity | 0.7353 | NPC469539 |
Intermediate Similarity | 0.7353 | NPC130581 |
Intermediate Similarity | 0.7345 | NPC45124 |
Intermediate Similarity | 0.7345 | NPC99968 |
Intermediate Similarity | 0.7345 | NPC30655 |
Intermediate Similarity | 0.7345 | NPC74854 |
Intermediate Similarity | 0.7341 | NPC243171 |
Intermediate Similarity | 0.7341 | NPC171651 |
Intermediate Similarity | 0.7341 | NPC285623 |
Intermediate Similarity | 0.7341 | NPC35567 |
Intermediate Similarity | 0.7333 | NPC107571 |
Intermediate Similarity | 0.7333 | NPC129578 |
Intermediate Similarity | 0.733 | NPC476349 |
Intermediate Similarity | 0.733 | NPC476350 |
Intermediate Similarity | 0.733 | NPC228501 |
Intermediate Similarity | 0.7326 | NPC472421 |
Intermediate Similarity | 0.7321 | NPC53192 |
Intermediate Similarity | 0.7312 | NPC939 |
Intermediate Similarity | 0.7306 | NPC67346 |
Intermediate Similarity | 0.7306 | NPC97086 |
Intermediate Similarity | 0.7305 | NPC184053 |
Intermediate Similarity | 0.7303 | NPC272722 |
Intermediate Similarity | 0.7299 | NPC213608 |
Intermediate Similarity | 0.7299 | NPC303950 |
Intermediate Similarity | 0.7299 | NPC293286 |
Intermediate Similarity | 0.7299 | NPC1477 |
Intermediate Similarity | 0.7299 | NPC122365 |
Intermediate Similarity | 0.7294 | NPC210826 |
Intermediate Similarity | 0.7288 | NPC304839 |
Intermediate Similarity | 0.7288 | NPC220582 |
Intermediate Similarity | 0.7283 | NPC262039 |
Intermediate Similarity | 0.7283 | NPC278476 |
Intermediate Similarity | 0.7283 | NPC472580 |
Intermediate Similarity | 0.7283 | NPC319910 |
Intermediate Similarity | 0.7283 | NPC254412 |
Intermediate Similarity | 0.7283 | NPC262038 |
Intermediate Similarity | 0.7283 | NPC156244 |
Intermediate Similarity | 0.7283 | NPC471229 |
Intermediate Similarity | 0.7278 | NPC53640 |
Intermediate Similarity | 0.7278 | NPC225884 |
Intermediate Similarity | 0.7273 | NPC158900 |
Intermediate Similarity | 0.7268 | NPC121400 |
Intermediate Similarity | 0.7267 | NPC37226 |
Intermediate Similarity | 0.7267 | NPC104172 |
Intermediate Similarity | 0.7267 | NPC226644 |
Intermediate Similarity | 0.7267 | NPC88886 |
Intermediate Similarity | 0.7257 | NPC180901 |
Intermediate Similarity | 0.7257 | NPC478159 |
Intermediate Similarity | 0.7257 | NPC300757 |
Intermediate Similarity | 0.7257 | NPC478161 |
Intermediate Similarity | 0.7253 | NPC135370 |
Intermediate Similarity | 0.7251 | NPC3779 |
Intermediate Similarity | 0.7251 | NPC469425 |
Intermediate Similarity | 0.7251 | NPC211466 |
Intermediate Similarity | 0.7251 | NPC17101 |
Intermediate Similarity | 0.7251 | NPC122828 |
Intermediate Similarity | 0.7251 | NPC77903 |
Intermediate Similarity | 0.7251 | NPC476182 |
Intermediate Similarity | 0.7251 | NPC40086 |
Intermediate Similarity | 0.7251 | NPC44721 |
Intermediate Similarity | 0.7251 | NPC176869 |
Intermediate Similarity | 0.7247 | NPC269117 |
Intermediate Similarity | 0.7247 | NPC35345 |
Intermediate Similarity | 0.7246 | NPC138438 |
Intermediate Similarity | 0.7246 | NPC908 |
Intermediate Similarity | 0.7241 | NPC131121 |
Intermediate Similarity | 0.7241 | NPC138288 |
Intermediate Similarity | 0.7241 | NPC5871 |
Intermediate Similarity | 0.7241 | NPC67654 |
Intermediate Similarity | 0.7241 | NPC477957 |
Intermediate Similarity | 0.7241 | NPC207624 |
Intermediate Similarity | 0.7241 | NPC31627 |
Intermediate Similarity | 0.7241 | NPC217149 |
Intermediate Similarity | 0.7241 | NPC327269 |
Intermediate Similarity | 0.7241 | NPC216035 |
Intermediate Similarity | 0.7241 | NPC476238 |
Intermediate Similarity | 0.7241 | NPC473996 |
Intermediate Similarity | 0.7238 | NPC247973 |
Intermediate Similarity | 0.7235 | NPC98926 |
Intermediate Similarity | 0.7232 | NPC40583 |
Intermediate Similarity | 0.7226 | NPC246214 |
Intermediate Similarity | 0.7225 | NPC267117 |
Intermediate Similarity | 0.7225 | NPC105136 |
Intermediate Similarity | 0.7222 | NPC473982 |
Intermediate Similarity | 0.7222 | NPC36320 |
Intermediate Similarity | 0.7222 | NPC41689 |
Intermediate Similarity | 0.7222 | NPC45449 |
Intermediate Similarity | 0.7219 | NPC329790 |
Intermediate Similarity | 0.7216 | NPC160015 |
Intermediate Similarity | 0.7216 | NPC43069 |
Intermediate Similarity | 0.7216 | NPC247677 |
Intermediate Similarity | 0.7216 | NPC140577 |
Intermediate Similarity | 0.7216 | NPC261090 |
Intermediate Similarity | 0.7216 | NPC232533 |
Intermediate Similarity | 0.7213 | NPC472584 |
Intermediate Similarity | 0.7209 | NPC280025 |
Intermediate Similarity | 0.7209 | NPC272194 |
Intermediate Similarity | 0.7207 | NPC84515 |
Intermediate Similarity | 0.7207 | NPC312056 |
Intermediate Similarity | 0.7204 | NPC149571 |
Intermediate Similarity | 0.72 | NPC244250 |
Intermediate Similarity | 0.72 | NPC473194 |
Intermediate Similarity | 0.72 | NPC203080 |
Intermediate Similarity | 0.72 | NPC133817 |
Intermediate Similarity | 0.72 | NPC20907 |
Intermediate Similarity | 0.72 | NPC476443 |
Intermediate Similarity | 0.7198 | NPC53252 |
Intermediate Similarity | 0.7193 | NPC1940 |
Intermediate Similarity | 0.7193 | NPC148011 |
Intermediate Similarity | 0.7191 | NPC306978 |
Intermediate Similarity | 0.7191 | NPC169 |
Intermediate Similarity | 0.7189 | NPC473562 |
Intermediate Similarity | 0.7186 | NPC112757 |
Intermediate Similarity | 0.7184 | NPC58668 |
Intermediate Similarity | 0.7184 | NPC106372 |
Intermediate Similarity | 0.7184 | NPC472422 |
Intermediate Similarity | 0.7184 | NPC193976 |
Intermediate Similarity | 0.7184 | NPC471675 |
Intermediate Similarity | 0.7184 | NPC263384 |
Intermediate Similarity | 0.7184 | NPC121615 |
Intermediate Similarity | 0.7184 | NPC471676 |
Intermediate Similarity | 0.7184 | NPC115324 |
Intermediate Similarity | 0.7184 | NPC472636 |
Intermediate Similarity | 0.7184 | NPC115869 |
Intermediate Similarity | 0.7184 | NPC170169 |
Intermediate Similarity | 0.7184 | NPC472420 |
Intermediate Similarity | 0.7184 | NPC23668 |
Intermediate Similarity | 0.7184 | NPC294511 |
Intermediate Similarity | 0.7184 | NPC244577 |
Intermediate Similarity | 0.7182 | NPC255787 |
Intermediate Similarity | 0.7181 | NPC469437 |
Intermediate Similarity | 0.7176 | NPC469642 |
Intermediate Similarity | 0.7175 | NPC65504 |
Intermediate Similarity | 0.7175 | NPC296957 |
Intermediate Similarity | 0.7175 | NPC260902 |
Intermediate Similarity | 0.7174 | NPC309692 |
Intermediate Similarity | 0.7173 | NPC308895 |
Intermediate Similarity | 0.717 | NPC320242 |
Intermediate Similarity | 0.7168 | NPC277032 |
Intermediate Similarity | 0.7168 | NPC221868 |
Intermediate Similarity | 0.7168 | NPC37208 |
Intermediate Similarity | 0.7167 | NPC109180 |
Intermediate Similarity | 0.7167 | NPC263092 |
Intermediate Similarity | 0.7167 | NPC59295 |
Intermediate Similarity | 0.7167 | NPC39305 |
Intermediate Similarity | 0.7167 | NPC1755 |
Intermediate Similarity | 0.7167 | NPC1706 |
Intermediate Similarity | 0.716 | NPC245395 |
Intermediate Similarity | 0.716 | NPC477645 |
Intermediate Similarity | 0.716 | NPC27220 |
Intermediate Similarity | 0.7159 | NPC148938 |
Intermediate Similarity | 0.7159 | NPC111341 |
Intermediate Similarity | 0.7159 | NPC304745 |
Intermediate Similarity | 0.7159 | NPC259710 |
Intermediate Similarity | 0.7159 | NPC48579 |
Intermediate Similarity | 0.7159 | NPC198490 |
Intermediate Similarity | 0.7159 | NPC304207 |
Molecular Weight   | 323.19 |
ALogP   | -1.1739 |
MLogP   | 3.44 |
XLogP   | 6.6 |
HDA   | 2 |
HBD   | 2 |
Rotatable Bonds   | 10 |
TPSA   | 45.4 |
RO5 Violation   | 1 |